# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9afd39ba-55a6-4299-9f58-a64fd7bb0e01/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for K2Ta3Cl9 / C2/m (12) / materials id 31360](https://mdr.nims.go.jp/datasets/5e4273bf-7c01-4043-b355-90b566e285bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Cl K Ta   1.0    10.0684316900000006    0.0000000000000000   -0.0179309100000000     0.0000000000000000   16.6159691500000015    0.0000000000000000    -4.0720888200000003    0.0000000000000000    8.6400475399999994 Cl K Ta  36   8  12Direct   0.5000000000000000  0.7065594600000000  0.5000000000000000   0.3028673000000000  0.8043186500000000  0.8231445200000000   0.3028673000000000  0.1956813500000000  0.8231445200000000   0.6971327000000000  0.1956813500000000  0.1768554800000000   0.2717325500000000  0.0000000000000000  0.2181366800000000   0.7282674499999999  0.0000000000000000  0.7818633200000000   0.6989735800000000  0.1040388500000000  0.4820509600000000   0.3010264200000000  0.1040388500000000  0.5179490400000000   0.3010264200000000  0.8959611500000000  0.5179490400000000   0.6989735800000000  0.8959611500000000  0.4820509600000000   0.3189360100000000  0.0000000000000000  0.8351881900000000   0.4841686300000000  0.3969373600000000  0.1833348800000000   0.4841686300000000  0.6030626400000000  0.1833348800000000   0.5158313700000000  0.6030626400000000  0.8166651200000000   0.5158313700000000  0.3969373600000000  0.8166651200000000   0.5000000000000000  0.2934405400000000  0.5000000000000000   0.6810639900000000  0.0000000000000000  0.1648118100000000   0.6971327000000000  0.8043186500000000  0.1768554800000000   0.0000000000000000  0.2065594600000000  0.5000000000000000   0.8028673000000000  0.3043186500000000  0.8231445200000000   0.8028673000000000  0.6956813500000000  0.8231445200000000   0.1971327000000000  0.6956813500000000  0.1768554800000000   0.7717325500000000  0.5000000000000000  0.2181366800000000   0.2282674500000000  0.5000000000000000  0.7818633200000000   0.1989735800000000  0.6040388500000000  0.4820509600000000   0.8010264200000000  0.6040388500000000  0.5179490400000000   0.8010264200000000  0.3959611500000000  0.5179490400000000   0.1989735800000000  0.3959611500000000  0.4820509600000000   0.8189360100000000  0.5000000000000000  0.8351881900000000   0.9841686300000000  0.8969373600000000  0.1833348800000000   0.9841686300000000  0.1030626400000000  0.1833348800000000   0.0158313700000000  0.1030626400000000  0.8166651200000000   0.0158313700000000  0.8969373600000000  0.8166651200000000   0.0000000000000000  0.7934405400000000  0.5000000000000000   0.1810639900000000  0.5000000000000000  0.1648118100000000   0.1971327000000000  0.3043186500000000  0.1768554800000000   0.6073322500000000  0.1607213600000000  0.8239280200000000   0.3926677500000000  0.1607213600000000  0.1760719800000000   0.3926677500000000  0.8392786400000000  0.1760719800000000   0.6073322500000000  0.8392786400000000  0.8239280200000000   0.1073322500000000  0.6607213599999999  0.8239280200000000   0.8926677500000000  0.6607213599999999  0.1760719800000000   0.8926677500000000  0.3392786400000000  0.1760719800000000   0.1073322500000000  0.3392786400000000  0.8239280200000000   0.8797655500000000  0.0000000000000000  0.6258588500000000   0.1202344500000000  0.0000000000000000  0.3741411500000000   0.8671443100000000  0.9136539500000000  0.3589788200000000   0.1328556900000000  0.9136539500000000  0.6410211800000001   0.1328556900000000  0.0863460500000000  0.6410211800000001   0.8671443100000000  0.0863460500000000  0.3589788200000000   0.3797655500000000  0.5000000000000000  0.6258588500000000   0.6202344500000000  0.5000000000000000  0.3741411500000000   0.3671443100000000  0.4136539500000000  0.3589788200000000   0.6328556900000000  0.4136539500000000  0.6410211800000001   0.6328556900000000  0.5863460500000000  0.6410211800000001   0.3671443100000000  0.5863460500000000  0.3589788200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000